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4-Methyl-2-[3-(1H-pyrrol-1-yl)phenyl]-1,3-thiazole-5-carbohydrazide
Cc1c(sc(n1)c2cccc(c2)n3cccc3)C(=O)NN
InChI=1S/C15H14N4OS/c1-10-13(14(20)18-16)21-15(17-10)11-5-4-6-12(9-11)19-7-2-3-8-19/h2-9H,16H2,1H3,(H,18,20)
IIZXMTZEJLKBPP-UHFFFAOYSA-N
CSID:2025560, http://www.chemspider.com/Chemical-Structure.2025560.html (accessed 11:59, May 21, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 527.99 (Adapted Stein & Brown method) Melting Pt (deg C): 225.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.77E-011 (Modified Grain method) Subcooled liquid VP: 5.34E-009 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 127 log Kow used: 2.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12630 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.165E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.34 (KowWin est) Log Kaw used: -18.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.196 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6602 Biowin2 (Non-Linear Model) : 0.3428 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4650 (weeks-months) Biowin4 (Primary Survey Model) : 3.3487 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4413 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2991 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 7.12E-007 Pa (5.34E-009 mm Hg) Log Koa (Koawin est ): 21.196 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.21 Octanol/air (Koa) model: 3.85E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.9206 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.044 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.909E+004 Log Koc: 4.839 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.099 (BCF = 12.55) log Kow used: 2.34 (estimated) Volatilization from Water: Henry LC: 3.41E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.966E+017 hours (1.236E+016 days) Half-Life from Model Lake : 3.235E+018 hours (1.348E+017 days) Removal In Wastewater Treatment: Total removal: 2.71 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.62 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.29e-012 2.09 1000 Water 17.8 900 1000 Soil 82.1 1.8e+003 1000 Sediment 0.111 8.1e+003 0 Persistence Time: 1.58e+003 hr
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